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VlachosGroup
/
AIMSim
A Python toolbox to work with molecular similarity
https://vlachosgroup.github.io/AIMSim/README.html
MIT License
33
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Search Outliers Generates Different Graphs, sometimes
#172
ericchen-udel
closed
2 years ago
2
Similarity PDF and Heatmap both always generated
#171
ericchen-udel
closed
2 years ago
1
Not all figures being generated
#170
ericchen-udel
closed
2 years ago
3
Update Molecule documentation
#169
himaghna
closed
2 years ago
0
Revert "attempt image fix"
#168
JacksonBurns
closed
2 years ago
0
attempt image fix
#167
JacksonBurns
closed
2 years ago
0
bugs in `MeasureSearch`
#166
JacksonBurns
closed
2 years ago
1
switch test runner to coverage
#165
JacksonBurns
closed
2 years ago
2
add test coverage action
#164
JacksonBurns
closed
2 years ago
0
make a single version attribute for future packaging simplicity
#163
JacksonBurns
closed
2 years ago
0
Unify interface for cluster data and visualize molecule set embedding config
#162
himaghna
closed
2 years ago
0
Add TSNE
#161
himaghna
closed
2 years ago
0
Change parameter of density plots
#160
himaghna
closed
2 years ago
0
Import plt from matplotlib.pyplot not plotting_scripts
#159
himaghna
closed
2 years ago
0
Gives user ability to specify hyperparameters for Morgan and Tanimoto fingerprints
#158
himaghna
closed
2 years ago
0
Fixes and Updates Associated with Moving to VlachosGroup/molSim
#157
JacksonBurns
closed
2 years ago
0
Hb dev
#156
himaghna
closed
2 years ago
0
Add ability to manipulate global fingerprint properties
#155
himaghna
closed
2 years ago
1
Add ability to manipulate global plot parameters (especially for densities)
#154
himaghna
closed
2 years ago
0
Add visualization of dataset
#153
himaghna
closed
2 years ago
1
Add tsne
#152
himaghna
closed
2 years ago
0
Add pca embedding
#151
himaghna
closed
2 years ago
1
Draw molecule does not work with measure search
#150
himaghna
closed
2 years ago
1
Raise InvalidConfigurationError when trying to get distance matrix
#149
himaghna
closed
2 years ago
0
Add native implementation of cosine-gleason
#148
himaghna
closed
2 years ago
0
Correct some similarity measures
#147
himaghna
closed
2 years ago
0
Bump numpy from 1.19.5 to 1.21.0
#146
dependabot[bot]
closed
2 years ago
0
fixed core counts and efficiency calculation
#145
JacksonBurns
closed
2 years ago
1
Change subsampling size while identifying fingerprints
#144
himaghna
closed
2 years ago
0
Quality of life improvements
#143
himaghna
closed
2 years ago
0
Add minor quality of life improvements
#142
himaghna
closed
3 years ago
0
make pylustrator toggle-able
#141
JacksonBurns
closed
2 years ago
1
add support for the MODelability Index
#140
JacksonBurns
closed
2 years ago
1
add support for padelpy
#139
JacksonBurns
closed
2 years ago
0
Update CompareToTarget Task to do multiple hit searches
#138
himaghna
closed
3 years ago
0
add support for automatic configuration of multiprocessing
#137
JacksonBurns
closed
2 years ago
0
Add single linkage, average linkage and ward algorithms
#136
himaghna
closed
3 years ago
0
add linkage cluster ward’, average’, ‘single’
#135
himaghna
closed
3 years ago
0
Debug multiple display windows
#134
himaghna
closed
2 years ago
1
Add get n most similar molecules in molecule set to target molecule functionality in the compare to dataset
#133
himaghna
closed
3 years ago
0
Add feature plot property distribution plots with clustering
#132
himaghna
closed
3 years ago
0
Add property distribution plots in clustering
#131
himaghna
closed
3 years ago
0
Correct numerical stability issues in calculation of some similarity …
#130
himaghna
closed
3 years ago
0
add more fingerprints
#129
JacksonBurns
closed
3 years ago
0
Add measure search functionality
#128
himaghna
closed
3 years ago
0
Update molecule_set.py
#127
JacksonBurns
closed
3 years ago
0
significant quality of life UI improvement wrt compatible descriptors/metrics
#126
JacksonBurns
closed
3 years ago
0
2nd except in try statement has no effect
#125
JacksonBurns
closed
3 years ago
1
Add support for plotting of outliers detected with Isolation Forest
#124
JacksonBurns
closed
3 years ago
0
Make a task to choose best similarity measure - fp automatically
#123
himaghna
closed
3 years ago
0
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